@MOLECULE 178344 80 85 1 SMALL USER_CHARGES @ATOM 1 S1 3.3263 1.2789 -15.9277 S 1 noname 0.0446 2 O1 4.7808 1.3739 -16.5629 O.2 1 noname -0.1920 3 O2 2.2184 1.2721 -17.0682 O.2 1 noname -0.1920 4 C1 3.2044 -0.2344 -14.9065 C.3 1 noname 0.0613 5 C2 3.0643 2.6908 -14.7851 C.3 1 noname 0.0575 6 C3 2.2994 0.4117 -13.8733 C.3 1 noname -0.0108 7 C4 2.7786 1.8551 -13.5334 C.3 1 noname -0.0316 8 C5 2.1755 -0.4991 -12.6679 C.3 1 noname 0.0080 9 N1 1.1385 0.0982 -11.8365 N.3 1 noname -0.0581 10 C6 1.1229 -0.7947 -10.7083 C.2 1 noname 0.0400 11 O3 1.8427 -1.8126 -10.6172 O.2 1 noname -0.2744 12 N2 0.1945 -0.3881 -9.7065 N.3 1 noname -0.1227 13 C7 -0.1534 -1.1092 -8.6229 C.2 1 noname 0.0417 14 C8 -0.4947 -0.4049 -7.4224 C.2 1 noname 0.0539 15 C9 -0.1621 -2.5397 -8.7120 C.2 1 noname -0.0114 16 F1 -0.5558 0.8944 -7.4000 F 1 noname -0.1580 17 C10 -0.7654 -1.1763 -6.2517 C.2 1 noname 0.0296 18 C11 -0.4758 -3.2736 -7.5798 C.2 1 noname -0.0241 19 C12 -0.7081 -2.6132 -6.3346 C.2 1 noname -0.0140 20 C13 -0.8624 -3.4471 -5.1881 C.2 1 noname 0.0740 21 N3 -1.7394 -3.0342 -4.2384 N.2 1 noname -0.2347 22 C14 -0.1858 -4.6924 -4.9645 C.2 1 noname 0.0430 23 C15 -2.0483 -3.7130 -3.0984 C.2 1 noname 0.1041 24 C16 0.8182 -5.2392 -5.9242 C.2 1 noname 0.0384 25 C17 -0.5066 -5.4441 -3.7964 C.2 1 noname 0.1077 26 N4 -1.4285 -4.9230 -2.9277 N.2 1 noname -0.2059 27 N5 -2.9240 -3.1483 -2.1894 N.3 1 noname -0.0527 28 O4 0.5339 -5.5430 -7.1029 O.2 1 noname -0.2883 29 N6 2.1422 -5.3871 -5.3771 N.3 1 noname -0.0608 30 O5 -0.0118 -6.7357 -3.5750 O.3 1 noname -0.2253 31 C18 -2.8494 -1.6926 -1.9723 C.3 1 noname 0.0325 32 C19 -3.8700 -4.0104 -1.4666 C.3 1 noname 0.0325 33 C20 2.1251 -6.8020 -4.9941 C.3 1 noname 0.0353 34 C21 3.1721 -4.4330 -5.2460 C.3 1 noname 0.0034 35 C22 1.4180 -7.0260 -3.6232 C.3 1 noname 0.0843 36 C23 -3.5573 -1.2339 -0.6476 C.3 1 noname 0.0713 37 C24 -4.4844 -3.3023 -0.1995 C.3 1 noname 0.0713 38 C25 3.0456 -3.7286 -3.8937 C.3 1 noname -0.0519 39 C26 1.6634 -8.4605 -3.1513 C.3 1 noname -0.0342 40 C27 2.0657 -6.0227 -2.6668 C.3 1 noname -0.0342 41 O6 -3.5281 -2.3328 0.2953 O.3 1 noname -0.3721 42 C28 -5.0703 -1.0167 -0.8277 C.3 1 noname -0.0229 43 C29 -5.6904 -2.3969 -0.5209 C.3 1 noname -0.0229 44 H1 2.6328 -1.0187 -15.4027 H 1 noname 0.0466 45 H2 4.1476 -0.4748 -14.4159 H 1 noname 0.0466 46 H3 3.9903 3.2356 -14.6011 H 1 noname 0.0463 47 H4 2.1498 3.2346 -15.0219 H 1 noname 0.0463 48 H5 1.2930 0.5024 -14.2821 H 1 noname 0.0329 49 H6 3.7357 1.7498 -13.0225 H 1 noname 0.0283 50 H7 1.9447 2.3468 -13.0326 H 1 noname 0.0283 51 H8 1.7968 -1.4636 -13.0063 H 1 noname 0.0436 52 H9 3.1065 -0.4468 -12.1034 H 1 noname 0.0436 53 H10 0.5751 0.9203 -12.0002 H 1 noname 0.1323 54 H11 -0.2667 0.5081 -9.7715 H 1 noname 0.1386 55 H12 0.0689 -3.0675 -9.6372 H 1 noname 0.0640 56 H13 -1.0108 -0.6784 -5.3136 H 1 noname 0.0660 57 H14 -0.5392 -4.3582 -7.6677 H 1 noname 0.0630 58 H15 -1.7860 -1.4816 -1.8593 H 1 noname 0.0462 59 H16 -3.4061 -1.2579 -2.8025 H 1 noname 0.0462 60 H17 -4.6841 -4.1827 -2.1706 H 1 noname 0.0462 61 H18 -3.2692 -4.8482 -1.1126 H 1 noname 0.0462 62 H19 1.5213 -7.2953 -5.7558 H 1 noname 0.0465 63 H20 3.1728 -7.0749 -4.8679 H 1 noname 0.0465 64 H21 4.0987 -5.0070 -5.2448 H 1 noname 0.0433 65 H22 2.9868 -3.6989 -6.0301 H 1 noname 0.0433 66 H23 -3.0440 -0.3472 -0.2757 H 1 noname 0.0616 67 H24 -4.7268 -4.0776 0.5273 H 1 noname 0.0616 68 H25 2.9715 -4.4736 -3.1015 H 1 noname 0.0243 69 H26 3.9237 -3.1052 -3.7252 H 1 noname 0.0243 70 H27 2.1515 -3.1052 -3.8910 H 1 noname 0.0243 71 H28 1.6682 -8.4888 -2.0616 H 1 noname 0.0260 72 H29 0.8711 -9.1075 -3.5280 H 1 noname 0.0260 73 H30 2.6256 -8.8074 -3.5280 H 1 noname 0.0260 74 H31 1.8711 -6.3242 -1.6375 H 1 noname 0.0260 75 H32 3.1414 -5.9972 -2.8407 H 1 noname 0.0260 76 H33 1.6459 -5.0319 -2.8407 H 1 noname 0.0260 77 H34 -5.4018 -0.3210 -0.0570 H 1 noname 0.0294 78 H35 -5.2526 -0.7931 -1.8788 H 1 noname 0.0294 79 H36 -6.1499 -2.7673 -1.4372 H 1 noname 0.0294 80 H37 -6.2857 -2.3006 0.3871 H 1 noname 0.0294 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 7 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 14 17 1 18 15 18 2 19 17 19 2 20 18 19 1 21 19 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 26 1 33 27 31 1 34 27 32 1 35 29 33 1 36 29 34 1 37 30 35 1 38 31 36 1 39 32 37 1 40 33 35 1 41 34 38 1 42 35 39 1 43 35 40 1 44 36 41 1 45 36 42 1 46 37 43 1 47 37 41 1 48 42 43 1 49 4 44 1 50 4 45 1 51 5 46 1 52 5 47 1 53 6 48 1 54 7 49 1 55 7 50 1 56 8 51 1 57 8 52 1 58 9 53 1 59 12 54 1 60 15 55 1 61 17 56 1 62 18 57 1 63 31 58 1 64 31 59 1 65 32 60 1 66 32 61 1 67 33 62 1 68 33 63 1 69 34 64 1 70 34 65 1 71 36 66 1 72 37 67 1 73 38 68 1 74 38 69 1 75 38 70 1 76 39 71 1 77 39 72 1 78 39 73 1 79 40 74 1 80 40 75 1 81 40 76 1 82 42 77 1 83 42 78 1 84 43 79 1 85 43 80 1 @SUBSTRUCTURE 1 noname 1